2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one

C15H13FN2O2 — CID 62924245

IUPAC2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(F)c(C#CCO)c2)n1
InChIInChI=1S/C15H13FN2O2/c1-11-4-7-15(20)18(17-11)10-12-5-6-14(16)13(9-12)3-2-8-19/h4-7,9,19H,8,10H2,1H3
InChIKeyNKPJVSCWMSTZAP-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.08
Rot. Bonds2

About 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one

2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one (PubChem CID 62924245) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one
PubChem CID62924245
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(F)c(C#CCO)c2)n1
InChIInChI=1S/C15H13FN2O2/c1-11-4-7-15(20)18(17-11)10-12-5-6-14(16)13(9-12)3-2-8-19/h4-7,9,19H,8,10H2,1H3
InChIKeyNKPJVSCWMSTZAP-UHFFFAOYSA-N
XLogP1.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one (CID 62924245) is 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(Cc2ccc(F)c(C#CCO)c2)n1.
What is the InChIKey of 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one?
The InChIKey is NKPJVSCWMSTZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-11-4-7-15(20)18(17-11)10-12-5-6-14(16)13(9-12)3-2-8-19/h4-7,9,19H,8,10H2,1H3.
What are the key properties of 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one?
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one has a molecular weight of 272.28 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 62924245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).